N-cyclopentyl-6-{octahydropyrrolo[1,2-a]piperazin-2-yl}-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

• ChemBase ID: 659584
• Molecular Formular: C16H23N7O
• Molecular Mass: 329.40012
• Monoisotopic Mass: 329.19640839
• SMILES: n1c2c(nc(c1N1CC3N(CC1)CCC3)NC1CCCC1)non2
• Canonical SMILES: C1CCC(C1)Nc1nc2nonc2nc1N1CCN2C(C1)CCC2
• InChI: InChI=1S/C16H23N7O/c1-2-5-11(4-1)17-15-16(19-14-13(18-15)20-24-21-14)23-9-8-22-7-3-6-12(22)10-23/h11-12H,1-10H2,(H,17,18,20)
• InChIKey: DIJJLANPSDRAFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-6-{octahydropyrrolo[1,2-a]piperazin-2-yl}-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC Traditional name: N-cyclopentyl-6-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-yl}-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• Synonyms: N-cyclopentyl-6-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.543335
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.1165646
• LogD (pH = 7.4): 0.55637085
• Log P: 1.9750558
• Molar Refractivity: 95.8905 cm^3
• Polarizability: 33.6277 Å^3
• Polar Surface Area: 83.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.55
• LOG S: -3.18
• Polar Surface Area: 83.21 Å^2
• Rotatable Bonds: 3